[(2,2-dimethyloxan-4-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 741789
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(noc1CN(CC1CC(OCC1)(C)C)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccncc1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C17H24N4O2/c1-17(2)10-13(6-9-22-17)11-21(3)12-15-19-16(20-23-15)14-4-7-18-8-5-14/h4-5,7-8,13H,6,9-12H2,1-3H3
• InChIKey: KAWZLRUUDIWDDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyloxan-4-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(2,2-dimethyloxan-4-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.62982386
• LogD (pH = 7.4): 1.1543497
• Log P: 1.9215251
• 摩尔折射率: 100.1485 cm^3
• 极化性: 34.724308 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.62
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5